種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cc2c(cc1Cl)NCCC2C(=O)Nc1cncc2cnccc21 |
InChI | InChI | 1.06 | InChI=1S/C18H14Cl2N4O/c19-14-5-13-12(2-4-23-16(13)6-15(14)20)18(25)24-17-9-22-8-10-7-21-3-1-11(10)17/h1,3,5-9,12,23H,2,4H2,(H,24,25)/t12-/m1/s1 |
InChIKey | InChI | 1.06 | RQFXRLLVVUPDMA-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc2NCC[C@@H](C(=O)Nc3cncc4cnccc34)c2cc1Cl |
SMILES | CACTVS | 3.385 | Clc1cc2NCC[CH](C(=O)Nc3cncc4cnccc34)c2cc1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cncc2c1c(cnc2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cncc2c1c(cnc2)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl |